Gaussian 09 GINC-KIMIK2081 CBGUSER 000255256 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:9,10,21,22,5,6,11,13,12,14,15,17,16,18,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OONNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4619.inp" -scrdir="/scratch/" chk=000255256.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 19 21 20 22 4 5 7 6 8 9 23 24 10 25 26 11 13 12 14 27 28 29 30 31 32 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 41 42 43 44 45 46 1.3823 1.4462 1.3823 1.4462 1.4137 1.5092 1.4504 1.5092 1.4504 1.5286 1.1154 1.1105 1.5286 1.1154 1.1105 1.4082 1.4133 1.4082 1.4133 1.0968 1.099 1.0945 1.0968 1.099 1.0945 1.397 1.0907 1.397 1.0907 1.3885 1.0899 1.3885 1.0899 1.3979 1.085 1.3979 1.085 1.4092 1.0884 1.4092 1.0884 1.0936 1.0936 1.0978 1.0936 1.0978 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 19 20 4 4 5 3 3 6 3 3 3 9 9 23 4 4 4 10 10 25 3 3 11 4 4 12 5 5 5 27 27 28 6 6 6 30 30 31 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 5 7 7 6 8 8 9 23 24 23 24 24 10 25 26 25 26 26 11 13 13 12 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18 41 42 43 42 43 43 44 45 46 45 46 46 117.5835 117.5834 110.0351 120.3468 115.561 110.0353 120.3467 115.5622 108.3884 110.3401 111.4216 109.4096 110.7632 106.5055 108.3882 110.3414 111.4213 109.4095 110.7632 106.5048 117.7371 122.8301 119.0838 117.7375 122.8296 119.0838 111.8836 110.7724 111.0501 106.6174 108.3152 108.0133 111.8842 110.772 111.0502 106.6168 108.3152 108.0136 120.9325 120.2379 118.822 120.9324 120.2384 118.8216 120.6146 120.8296 118.5538 120.6147 120.8294 118.5539 118.8329 119.5967 121.5697 118.833 119.5966 121.5697 119.1667 121.4072 119.4256 119.1667 121.4073 119.4256 125.9173 112.7148 121.3679 125.9174 112.7147 121.3679 110.3915 110.4112 101.7902 111.9393 110.9352 110.9383 110.4112 101.7902 110.3915 110.9383 111.9393 110.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 21 21 19 19 19 22 22 20 20 20 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 21 21 21 20 20 22 22 22 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 15 17 41 42 43 16 18 44 45 46 6 8 6 8 9 23 24 9 23 24 11 13 11 13 10 25 26 10 25 26 12 14 12 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -0.444 179.6149 62.3625 -61.945 -179.7973 -0.4444 179.6145 -61.9446 -179.7969 62.3628 145.4057 -76.3749 -76.3771 61.8423 -114.8119 4.9716 123.0659 104.7861 -135.4304 -17.3361 178.3186 5.172 -45.621 141.2323 -114.7888 4.9951 123.0893 104.8077 -135.4083 -17.3142 178.3164 5.1705 -45.6213 141.2327 -61.7538 57.0604 177.0849 177.8819 -63.304 56.7206 60.7698 179.5839 -60.3915 -61.7368 57.0766 177.1014 177.8975 -63.2891 56.7357 60.7863 179.5997 -60.3755 -173.847 5.1388 -0.4354 178.5504 173.2061 -7.3125 0.1475 179.629 -173.8463 5.1395 -0.4355 178.5504 173.2056 -7.3128 0.1477 179.6294 0.3956 -179.9068 -178.6043 1.0933 0.3956 -179.9069 -178.6044 1.0932 0.1684 179.9091 -179.3246 0.4161 0.1682 179.909 -179.325 0.4158 179.9932 -0.0704 0.3018 -179.7619 179.9932 -0.0704 0.3019 -179.7617 179.7342 -0.2099 -0.0117 -179.9558 179.7344 -0.2098 -0.0116 -179.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 237 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 14070 LenP2D= 43910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.68D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00320 0.00386 0.00458 0.00722 0.00902 0.01080 0.01080 0.01449 0.01487 0.01858 0.01893 0.01919 0.01926 0.01939 0.01976 0.02027 0.02028 0.02052 0.02061 0.02080 0.02088 0.02091 0.02096 0.02119 0.02122 0.02145 0.02145 0.02323 0.02449 0.03927 0.04214 0.04980 0.05235 0.05263 0.05506 0.05523 0.05622 0.05665 0.09649 0.09806 0.09901 0.09941 0.10574 0.10574 0.12675 0.13033 0.15551 0.15752 0.15872 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16025 0.16047 0.16076 0.16131 0.16157 0.16729 0.21247 0.21972 0.22000 0.22335 0.22431 0.22962 0.23487 0.24001 0.24222 0.24987 0.24999 0.25000 0.25000 0.25176 0.25395 0.26270 0.28923 0.29646 0.29798 0.31530 0.31997 0.32083 0.32238 0.32735 0.32831 0.33798 0.33807 0.33925 0.33926 0.34142 0.34155 0.34207 0.34301 0.34370 0.34400 0.34402 0.34403 0.34643 0.34758 0.34828 0.34872 0.34997 0.34998 0.35391 0.35393 0.37609 0.38202 0.38497 0.38744 0.39605 0.40851 0.41351 0.41755 0.42183 0.44064 0.44209 0.44604 0.44848 0.45770 0.45921 0.47088 0.47322 0.48482 0.48685 0.52532 RFO step: Lambda=-1.09255277D-08. 1 2 0.00023199 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.66722 2.76067 2.66722 2.76067 2.65244 2.79295 2.68234 2.79297 2.68234 2.92340 2.08645 2.09618 2.92340 2.08644 2.09620 2.68742 2.69809 2.68742 2.69809 2.08628 2.08657 2.09056 2.08627 2.08657 2.09056 2.67270 2.06711 2.67270 2.06711 2.65237 2.06662 2.65238 2.06662 2.67104 2.06847 2.67104 2.06847 2.67665 2.06833 2.67665 2.06833 2.09490 2.09507 2.07929 2.09507 2.07929 2.09490 2.04038 2.04037 2.06367 2.07642 2.14253 2.06370 2.07641 2.14249 2.00218 1.86146 1.90082 1.91844 1.91401 1.86123 2.00215 1.86145 1.90088 1.91845 1.91400 1.86122 2.12140 2.10388 2.05790 2.12138 2.10390 2.05790 1.94552 1.93651 1.92388 1.88239 1.88809 1.88550 1.94551 1.93653 1.92388 1.88237 1.88809 1.88551 2.11394 2.10694 2.06231 2.11394 2.10694 2.06230 2.11065 2.08539 2.08689 2.11065 2.08538 2.08690 2.09752 2.07051 2.11514 2.09752 2.07051 2.11514 2.10602 2.10644 2.07070 2.10602 2.10644 2.07070 2.18375 2.01911 2.08032 2.18375 2.01912 2.08032 1.94609 1.94592 1.83822 1.90739 1.91257 1.91241 1.94591 1.83822 1.94610 1.91242 1.90739 1.91257 0.00621 -3.13719 1.06340 -1.07386 3.13650 0.00606 -3.13734 -1.07373 3.13662 1.06352 1.69932 -1.47811 -1.47747 1.62828 -1.75611 0.37229 2.37480 1.42210 -2.73269 -0.73018 3.09335 -0.04600 -0.08511 3.05872 -1.75697 0.37141 2.37393 1.42190 -2.73290 -0.73038 3.09409 -0.04523 -0.08504 3.05882 -1.01541 1.08289 -3.11240 -3.11253 -1.01424 1.07367 1.12979 -3.05510 -0.96720 -1.01537 1.08291 -3.11235 -3.11247 -1.01419 1.07373 1.12987 -3.05504 -0.96712 3.13771 -0.00354 -0.00606 3.13587 -3.14074 -0.02370 0.00301 3.12005 3.13783 -0.00340 -0.00598 3.13598 -3.14084 -0.02379 0.00294 3.12000 0.00753 -3.13941 -3.13440 0.00185 0.00750 -3.13943 -3.13445 0.00180 -0.00141 3.13358 -3.11844 0.01656 -0.00141 3.13361 -3.11844 0.01657 3.13400 -0.00572 -0.00211 3.14136 3.13396 -0.00576 -0.00215 3.14131 -3.13717 0.00272 0.01088 -3.13241 -3.13712 0.00277 0.01091 -3.13238 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00005 -0.00035 -0.00025 -0.00022 -0.00012 -0.00017 -0.00026 -0.00028 -0.00030 -0.00039 -0.00041 0.00003 0.00000 0.00016 0.00013 -0.00022 -0.00031 -0.00033 -0.00032 -0.00041 -0.00043 0.00004 0.00002 0.00014 0.00012 0.00005 0.00003 0.00002 0.00010 0.00007 0.00006 0.00018 0.00016 0.00014 0.00006 0.00003 0.00002 0.00010 0.00008 0.00006 0.00018 0.00016 0.00014 -0.00003 0.00004 0.00000 0.00007 0.00003 0.00005 0.00000 0.00002 -0.00002 0.00005 0.00000 0.00007 0.00003 0.00004 0.00000 0.00002 0.00001 0.00003 -0.00006 -0.00004 0.00001 0.00003 -0.00006 -0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00008 0.00001 -0.00008 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00003 0.00001 0.00004 -0.00010 0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00009 0.00005 -0.00003 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00009 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00009 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00005 -0.00038 -0.00014 -0.00012 0.00013 -0.00005 -0.00015 -0.00017 -0.00033 -0.00043 -0.00044 -0.00014 -0.00011 0.00014 0.00017 -0.00015 -0.00025 -0.00026 -0.00041 -0.00051 -0.00052 -0.00016 -0.00011 0.00011 0.00015 0.00020 0.00020 0.00017 0.00024 0.00024 0.00021 0.00031 0.00031 0.00028 0.00020 0.00020 0.00017 0.00024 0.00024 0.00021 0.00031 0.00031 0.00028 -0.00002 0.00003 -0.00005 0.00000 0.00002 0.00002 0.00005 0.00005 -0.00001 0.00004 -0.00005 0.00000 0.00002 0.00002 0.00006 0.00006 0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.66720 2.76065 2.66720 2.76066 2.65239 2.79287 2.68236 2.79289 2.68236 2.92339 2.08647 2.09620 2.92339 2.08646 2.09621 2.68742 2.69812 2.68742 2.69811 2.08628 2.08660 2.09055 2.08628 2.08660 2.09055 2.67269 2.06711 2.67269 2.06711 2.65236 2.06663 2.65236 2.06663 2.67103 2.06847 2.67103 2.06847 2.67666 2.06832 2.67666 2.06832 2.09490 2.09507 2.07930 2.09507 2.07930 2.09490 2.04038 2.04037 2.06370 2.07645 2.14248 2.06373 2.07644 2.14244 2.00220 1.86147 1.90086 1.91834 1.91406 1.86120 2.00217 1.86146 1.90091 1.91836 1.91405 1.86119 2.12147 2.10383 2.05789 2.12145 2.10385 2.05788 1.94561 1.93650 1.92384 1.88234 1.88809 1.88550 1.94560 1.93652 1.92384 1.88233 1.88809 1.88551 2.11394 2.10691 2.06234 2.11394 2.10692 2.06233 2.11067 2.08540 2.08685 2.11068 2.08539 2.08687 2.09752 2.07052 2.11513 2.09752 2.07052 2.11513 2.10599 2.10645 2.07073 2.10598 2.10645 2.07073 2.18374 2.01910 2.08035 2.18373 2.01911 2.08034 1.94607 1.94591 1.83821 1.90744 1.91257 1.91241 1.94590 1.83821 1.94608 1.91242 1.90743 1.91256 0.00620 -3.13720 1.06344 -1.07385 3.13652 0.00605 -3.13736 -1.07371 3.13666 1.06357 1.69893 -1.47825 -1.47759 1.62841 -1.75616 0.37213 2.37463 1.42177 -2.73312 -0.73062 3.09321 -0.04611 -0.08497 3.05889 -1.75712 0.37117 2.37367 1.42149 -2.73340 -0.73090 3.09394 -0.04534 -0.08494 3.05897 -1.01521 1.08309 -3.11222 -3.11229 -1.01399 1.07388 1.13010 -3.05479 -0.96692 -1.01517 1.08311 -3.11218 -3.11223 -1.01395 1.07395 1.13017 -3.05473 -0.96684 3.13770 -0.00351 -0.00611 3.13588 -3.14072 -0.02367 0.00306 3.12011 3.13782 -0.00336 -0.00603 3.13598 -3.14083 -0.02377 0.00300 3.12006 0.00755 -3.13939 -3.13442 0.00183 0.00752 -3.13940 -3.13447 0.00179 -0.00145 3.13354 -3.11848 0.01652 -0.00145 3.13356 -3.11849 0.01653 3.13399 -0.00573 -0.00212 3.14135 3.13395 -0.00577 -0.00217 3.14130 -3.13715 0.00274 0.01090 -3.13239 -3.13710 0.00279 0.01093 -3.13236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.000881 0.000232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.845920e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 21 22 22 22 19 21 20 22 4 5 7 6 8 9 23 24 10 25 26 11 13 12 14 27 28 29 30 31 32 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 41 42 43 44 45 46 1.4114 1.4609 1.4114 1.4609 1.4036 1.478 1.4194 1.478 1.4194 1.547 1.1041 1.1093 1.547 1.1041 1.1093 1.4221 1.4278 1.4221 1.4278 1.104 1.1042 1.1063 1.104 1.1042 1.1063 1.4143 1.0939 1.4143 1.0939 1.4036 1.0936 1.4036 1.0936 1.4135 1.0946 1.4135 1.0946 1.4164 1.0945 1.4164 1.0945 1.1086 1.1087 1.1003 1.1087 1.1003 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 19 20 4 4 5 3 3 6 3 3 3 9 9 23 4 4 4 10 10 25 3 3 11 4 4 12 5 5 5 27 27 28 6 6 6 30 30 31 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 1 1 1 41 41 42 2 2 2 44 44 45 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 5 7 7 6 8 8 9 23 24 23 24 24 10 25 26 25 26 26 11 13 13 12 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18 41 42 43 42 43 43 44 45 46 45 46 46 116.9051 116.9048 118.2395 118.9702 122.7577 118.2412 118.9696 122.7554 114.7163 106.654 108.9089 109.9185 109.6649 106.6407 114.7145 106.6533 108.9122 109.9192 109.6641 106.64 121.5474 120.5435 117.909 121.5464 120.5446 117.9089 111.47 110.9538 110.2303 107.8528 108.1795 108.031 111.4695 110.9547 110.2303 107.8519 108.1795 108.0315 121.1197 120.7186 118.1617 121.1198 120.7189 118.1613 120.9312 119.4841 119.5699 120.9312 119.4835 119.5705 120.179 118.6315 121.1888 120.1791 118.6314 121.1887 120.6661 120.6904 118.6425 120.666 120.6903 118.6426 125.1198 115.6864 119.1937 125.1194 115.6868 119.1936 111.5027 111.4932 105.3222 109.2857 109.5822 109.5733 111.4927 105.3222 111.5032 109.5736 109.2856 109.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 21 21 19 19 19 22 22 20 20 20 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 3 3 6 6 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 21 21 21 20 20 22 22 22 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 15 17 41 42 43 16 18 44 45 46 6 8 6 8 9 23 24 9 23 24 11 13 11 13 10 25 26 10 25 26 12 14 12 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 0.3561 -179.7477 60.9282 -61.5276 179.7082 0.3473 -179.7565 -61.5203 179.7153 60.9353 97.3638 -84.6896 -84.6529 93.2938 -100.6178 21.3304 136.0658 81.4802 -156.5716 -41.8362 177.2361 -2.6358 -4.8766 175.2516 -100.6672 21.2804 136.0162 81.4689 -156.5835 -41.8476 177.2783 -2.5915 -4.8727 175.2574 -58.1786 62.0448 -178.3272 -178.3348 -58.1114 61.5166 64.7322 -175.0444 -55.4164 -58.1764 62.046 -178.3248 -178.3312 -58.1087 61.5205 64.7367 -175.0408 -55.4116 179.7777 -0.2027 -0.3472 179.6724 -179.9511 -1.3578 0.1725 178.7658 179.7842 -0.1947 -0.3426 179.6785 -179.9569 -1.3628 0.1686 178.7627 0.4314 -179.8751 -179.5877 0.1059 0.4297 -179.8761 -179.5908 0.1034 -0.0811 179.541 -178.6732 0.9488 -0.0808 179.5424 -178.6737 0.9495 179.565 -0.3279 -0.1206 179.9865 179.5627 -0.33 -0.1235 179.9838 -179.7468 0.1559 0.6235 -179.4738 -179.7439 0.1587 0.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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AuxInfo=1/0/N:9,10,21,22,5,6,11,13,12,14,15,17,16,18,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OONNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.893444 0.000000 5.686636 6.453653 0.000000 6.453647 5.686640 1.403611 0.000000 6.633678 6.945837 1.477966 2.473384 0.000000 6.945357 6.633636 2.473416 1.477977 3.417310 0.000000 4.267930 7.064318 1.419435 2.432060 2.543511 3.274576 0.000000 7.064207 4.267933 2.432052 1.419435 3.274849 2.543493 3.313940 0.000000 7.108537 8.385550 2.547467 3.452878 1.546995 3.848644 3.357262 4.536161 0.000000 8.385375 7.108173 3.453308 2.547450 3.849231 1.546995 4.536293 3.357111 3.954175 0.000000 3.777985 8.128649 2.479823 3.746245 2.965206 4.545381 1.422123 4.605161 3.461549 5.669244 0.000000 8.128007 3.777981 3.746247 2.479811 4.545840 2.965138 4.604935 1.422124 5.669183 3.461283 5.956138 0.000000 3.698182 6.951758 2.472480 2.825429 3.843769 3.409928 1.427770 3.477239 4.660727 4.904370 2.441670 4.517161 0.000000 6.952228 3.698188 2.825421 2.472492 3.410130 3.843773 3.477568 1.427769 4.904381 4.660581 4.517899 2.441668 3.761202 0.000000 2.507065 8.959058 3.774107 4.901671 4.378812 5.595537 2.470186 5.682728 4.784079 6.843418 1.414333 6.973661 2.821852 5.526693 0.000000 8.958481 2.507061 4.901671 3.774097 5.596054 4.378745 5.682578 2.470185 6.843462 4.783741 6.973844 1.414330 5.525945 2.821850 7.928222 0.000000 2.394047 7.901478 3.758694 4.228815 5.005732 4.708656 2.463468 4.804857 5.702062 6.213207 2.815366 5.784231 1.403575 4.919802 2.440728 6.682549 0.000000 7.901892 2.394054 4.228813 3.758704 4.708981 5.005720 4.805134 2.463469 6.213328 5.701828 5.785028 2.815365 4.919638 1.403577 6.683356 2.440727 5.943930 0.000000 1.411431 8.864832 4.279288 5.102720 5.234941 5.669703 2.859891 5.773532 5.766052 7.082813 2.451140 6.908901 2.450352 5.704932 1.413453 7.809687 1.416422 6.761503 0.000000 8.864743 1.411432 5.102722 4.279289 5.670162 5.234901 5.773598 2.859893 7.082931 5.765732 6.909428 2.451139 5.704441 2.450353 7.810126 1.413452 6.761061 1.416423 7.753191 0.000000 1.460883 10.989977 6.553668 7.506918 7.266711 8.051452 5.158827 8.170191 7.597107 9.414295 4.303106 9.331025 4.896993 7.950122 2.889376 10.167021 3.724143 8.911108 2.447944 9.984464 0.000000 10.989683 1.460884 7.506914 6.553654 8.051960 7.266640 8.170187 5.158819 9.414409 7.596648 9.331498 4.303089 7.949505 4.896993 10.167376 2.889363 8.910471 3.724147 9.984303 2.447942 12.163024 0.000000 7.569478 6.329569 2.082969 2.501097 1.104104 3.471811 3.380391 2.958380 2.185415 3.597900 3.991468 4.063622 4.521563 3.108387 5.394115 5.007688 5.787294 4.257972 6.163972 5.094005 8.267816 7.376312 0.000000 6.422680 7.069087 2.115984 3.279792 1.109252 4.399236 2.729110 3.836943 2.185994 4.939308 2.733943 5.191760 4.088582 3.554099 4.068563 6.078043 5.070569 4.745710 5.076284 5.899090 6.904911 8.299814 1.775086 0.000000 6.329236 7.569523 2.500964 2.082967 3.471335 1.104099 2.958036 3.380403 3.596813 2.185421 4.062835 3.991441 3.108556 4.521615 5.006968 5.394109 4.257989 5.787351 5.093624 6.164007 7.375813 8.267842 3.833855 4.414712 0.000000 7.067885 6.422809 3.279620 2.116043 4.399200 1.109261 3.836256 2.729199 4.938672 2.185989 5.190878 2.734014 3.553293 4.088681 6.076971 4.068655 4.744693 5.070684 5.897964 5.076402 8.298601 6.905043 4.415274 5.307670 1.775082 0.000000 6.406799 9.077011 2.829044 3.924225 2.205055 4.234189 3.165068 5.121641 1.104011 4.574390 2.932055 6.318495 4.443294 5.460931 4.093243 7.534672 5.272925 6.820427 5.141290 7.758088 6.784061 10.143918 3.111463 2.575489 3.709193 5.265231 0.000000 7.622004 8.509157 2.849662 3.351264 2.198656 3.339318 3.799141 4.527181 1.104166 3.138055 4.174951 5.456882 4.915147 5.188539 5.463982 6.715849 6.037698 6.488235 6.282013 7.167329 8.224600 9.402474 2.526478 3.108116 3.098394 4.441942 1.784784 0.000000 7.944109 8.858251 3.486529 4.368908 2.191033 4.824869 4.311613 5.294374 1.106275 4.717453 4.233704 6.401262 5.671217 5.513541 5.522117 7.480328 6.678703 6.725261 6.628952 7.627392 8.301388 9.910126 2.538405 2.498140 4.656255 5.925363 1.790192 1.788636 0.000000 9.076706 6.406256 3.924669 2.828993 4.235063 2.205046 5.121754 3.164832 4.574716 1.104009 6.318698 2.931678 5.460683 4.443035 7.534707 4.092753 6.820071 5.272545 7.757882 5.140805 10.143761 6.783407 3.710630 5.266276 3.111458 2.575501 5.341840 3.850568 5.213429 0.000000 8.509605 7.621579 3.351948 2.849660 3.340084 2.198668 4.527729 3.798988 3.138340 1.104167 5.457414 4.174681 5.188983 4.914995 6.716352 5.463613 6.488653 6.037437 7.167791 6.281649 9.403002 8.224055 3.099460 4.442718 2.526484 3.108123 3.850633 2.218286 3.779099 1.784772 0.000000 8.857809 7.943739 4.369254 3.486522 4.825334 2.191033 5.294353 4.311478 4.717317 1.106275 6.401065 4.233436 5.513436 5.671089 7.479993 5.521770 6.724980 6.678483 7.627028 6.628634 9.909705 8.300912 4.657288 5.925824 2.538439 2.498101 5.212855 3.778799 5.479467 1.790191 1.788643 0.000000 4.659035 8.497767 2.736830 4.130087 2.630897 4.961265 2.192776 5.004850 2.903261 5.851638 1.093868 6.396291 3.444906 4.845709 2.158061 7.408417 3.908868 6.110414 3.428595 7.294117 4.934834 9.739967 3.691530 2.189927 4.511498 5.764547 2.342858 3.808860 3.462279 6.483997 5.439386 6.629369 0.000000 8.496724 4.659023 4.130097 2.736814 4.961760 2.630800 5.004446 2.192778 5.851538 2.903028 6.396005 1.093866 4.844780 3.444904 7.407878 2.158052 6.109321 3.908864 7.293230 3.428588 9.739077 4.934806 4.512533 5.765355 3.691451 2.189925 6.483599 5.438869 6.629564 2.342581 3.808646 3.462010 6.854127 0.000000 4.557328 6.329223 2.701072 2.470184 4.174402 2.897583 2.184379 2.922757 5.069521 4.435703 3.435621 3.707695 1.093607 3.466030 3.915244 4.715517 2.163552 4.520864 3.436857 5.067531 5.853630 7.192507 4.630776 4.593339 2.848071 2.754167 5.033434 5.139894 6.103351 4.878771 4.934677 4.998825 4.357470 3.953080 0.000000 6.330233 4.557344 2.470151 2.701082 2.897515 4.174424 2.923390 2.184371 4.435685 5.069451 3.708786 3.435615 3.466467 1.093607 4.716709 3.915242 4.521550 2.163560 5.068536 3.436864 7.193626 5.853640 2.847318 2.754681 4.630838 4.593417 4.879167 4.934288 4.998786 5.033267 5.139842 6.103301 3.954248 4.357463 3.502916 0.000000 2.800781 9.838911 4.641687 5.864980 4.995543 6.564770 3.448756 6.654233 5.232771 7.729448 2.163815 7.982983 3.916187 6.407550 1.094589 8.918602 3.443343 7.533773 2.190522 8.728511 2.591218 11.095522 6.040591 4.535449 5.934608 7.109804 4.435819 6.008055 5.816845 8.442643 7.496560 8.363318 2.455099 8.438181 5.009602 5.510947 0.000000 9.838035 2.800773 5.864981 4.641672 6.565344 4.995458 6.653981 3.448753 7.729502 5.232398 7.983033 2.163810 6.406645 3.916184 8.918409 1.094588 7.532723 3.443341 8.727826 2.190520 11.094882 2.591198 5.935495 7.110920 6.040565 4.535522 8.442536 7.496059 8.363711 4.435302 6.007644 5.816439 8.438623 2.455087 5.509628 5.009598 9.930525 0.000000 2.571795 8.089115 4.646183 4.876019 5.978230 5.214174 3.458344 5.312229 6.697966 6.751924 3.909784 6.092205 2.176272 5.481583 3.425668 6.896221 1.094513 6.358401 2.165746 7.024064 4.027980 8.992619 6.686222 6.093141 4.813664 5.022720 6.293812 6.946265 7.703529 7.318836 7.166193 7.167480 5.003145 6.356048 2.501959 5.232830 4.342316 7.648833 0.000000 8.089914 2.571808 4.876014 4.646195 5.214429 5.978229 5.312648 3.458344 6.752100 6.697743 6.093250 3.909782 5.481605 2.176273 6.897371 3.425667 6.358671 1.094513 7.024845 2.165748 8.993676 4.027994 4.813391 5.023705 6.686295 6.093261 7.319364 7.165826 7.167781 6.293438 6.946014 7.703321 6.357392 5.003142 5.232297 2.501970 7.650281 4.342315 6.787178 0.000000 2.133156 10.738048 6.545567 7.586758 7.119299 8.311236 5.204575 8.145882 7.549900 9.647412 4.222668 9.371763 5.122664 7.743325 2.871420 10.125284 4.088247 8.635042 2.768765 9.799165 1.108575 11.984517 8.091192 6.600643 7.724297 8.626618 6.793901 8.294421 8.156919 10.309417 9.578330 10.246510 4.721773 9.888332 6.116383 6.897614 2.380964 11.100850 4.519579 8.594555 0.000000 2.133107 11.534983 6.549229 7.577560 7.148191 8.009361 5.208342 8.402944 7.252174 9.279558 4.224134 9.597941 5.127290 8.292081 2.875052 10.545586 4.093454 9.366194 2.772958 10.448805 1.108663 12.707613 8.205302 6.834537 7.228138 8.349434 6.337540 7.855786 7.920019 10.089476 9.177606 9.721250 4.720257 9.933941 6.127989 7.513892 2.382419 11.479247 4.527999 9.513403 1.808291 0.000000 2.048021 11.713802 7.554988 8.433577 8.331288 8.927341 6.144334 9.052840 8.670944 10.326344 5.372840 10.151407 5.727439 8.835653 3.964255 10.943753 4.442035 9.730962 3.330974 10.758570 1.100315 12.851443 9.319442 7.983347 8.245867 9.086526 7.849907 9.265867 9.391557 11.056769 10.371263 10.774695 6.032913 10.541766 6.605286 8.122138 3.684563 11.835944 4.507578 9.792493 1.804791 1.804764 0.000000 11.534584 2.133102 7.577499 6.549061 8.009872 7.147950 8.402856 5.208211 9.279601 7.251532 9.598337 4.224029 8.291359 5.127173 10.545849 2.874985 9.365449 4.093368 10.448541 2.772895 12.707524 1.108663 7.228715 8.350691 8.205123 6.834528 10.089516 9.176956 9.721647 6.336735 7.855028 7.919351 9.934774 4.720162 7.512666 6.127874 11.479801 2.382412 9.512240 4.527934 12.551585 13.175442 13.447764 0.000000 11.713687 2.048022 8.433579 7.554981 8.927834 8.331225 9.052908 6.144331 10.326482 8.670468 10.152003 5.372825 8.835122 5.727445 10.944272 3.964243 9.730446 4.442045 10.758566 3.330973 12.851644 1.100315 8.246266 9.087758 9.319486 7.983497 11.057006 10.370737 10.775132 7.849227 9.265291 9.391064 10.542787 6.032885 8.121087 6.605305 11.836781 3.684541 9.791555 4.507600 12.614974 13.448051 13.511393 1.804768 0.000000 10.737489 2.133163 7.586795 6.545687 8.311757 7.119368 8.145816 5.204678 9.647523 7.549579 9.372072 4.222728 7.742646 5.122768 10.125414 2.871452 8.634255 4.088332 9.798788 2.768819 11.984208 1.108575 7.724905 8.627742 8.091389 6.600896 10.309504 9.577869 10.246914 6.793361 8.294037 8.156579 9.889034 4.721796 6.896504 6.116502 11.101215 2.380924 8.593336 4.519663 11.891547 12.551353 12.614446 1.808290 1.804789 0.000000 0.3974586 0.1416181 0.1195970 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13886 LenP2D= 43190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.72D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.524253323161 -958.656563430038 -0.132310106877 -958.872543788760 -0.215980358722 -958.872240025266 0.000303763494 -958.899474367570 -0.027234342304 -958.901335560256 -0.001861192686 -958.901442965202 -0.000107404946 -958.901459068543 -0.000016103341 -958.902102240014 -0.000643171471 -958.902108642338 -0.000006402325 -958.902108238384 0.000000403954 -958.902108800548 -0.000000562164 -958.902108818467 -0.000000017919 -958.902108820261 -0.000000001794 -958.902108820626 -0.000000000365 -958.902108820649 -0.000000000024 -958.902108820651 -0.000000000002 -958.902108821 17 9.549202916448e+02 -5.830525517063e+03 2.118185367254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91971691e-04 -3.68475648e-01 -7.19654394e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004802373 0.009256201 0.005649065 -0.004791819 0.009262174 -0.005646886 -0.004430606 0.016594729 -0.032902972 0.004444239 0.016588324 0.032909457 0.003140552 -0.007680511 0.001097109 -0.003149059 -0.007675629 -0.001097868 -0.006973913 -0.014925197 0.001896286 0.006957059 -0.014933428 -0.001897832 -0.000433706 -0.004866855 -0.003246063 0.000433233 -0.004865091 0.003241707 -0.000631766 -0.005006246 -0.005530739 0.000628891 -0.005008519 0.005526049 -0.009480710 -0.003255174 0.006885572 0.009476550 -0.003259595 -0.006888146 0.003606852 0.000992607 -0.003037573 -0.003605140 0.000993403 0.003039775 0.000747195 -0.002094205 -0.002366391 -0.000750114 -0.002093533 0.002367197 -0.005918085 0.008431714 0.009589420 0.005926934 0.008428015 -0.009586862 -0.002230696 0.010243913 0.009607047 0.002240979 0.010244965 -0.009605055 0.006294453 0.002243830 0.006532194 0.001032075 -0.000010700 0.003034889 -0.006289946 0.002249944 -0.006531030 -0.001031723 -0.000010132 -0.003038172 0.004204634 0.000601125 0.000007176 -0.002938371 -0.001400727 0.002506488 -0.000527801 -0.003315002 -0.007982183 -0.004210265 0.000609925 -0.000009506 0.002937985 -0.001403088 -0.002505495 0.000524620 -0.003318610 0.007982183 0.000370582 -0.000862494 -0.000452985 -0.000369955 -0.000869736 0.000455736 -0.002243850 -0.001242893 0.000403688 0.002242261 -0.001245096 -0.000402926 0.005448329 -0.000260323 -0.002979135 -0.005448221 -0.000255440 0.002978001 0.000567388 0.002880744 0.001627591 -0.000564405 0.002881601 -0.001626927 0.003254333 0.000075539 -0.009318024 0.007208352 -0.006507335 -0.001204690 0.007624361 0.000101930 -0.003713601 -0.007214677 -0.006500686 0.001202972 -0.007624546 0.000108804 0.003713366 -0.003254857 0.000076761 0.009318094 0.032909457 0.006666184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.926534473467 -958.926549614917 -0.000015141451 -958.926549472871 0.000000142046 -958.926549670426 -0.000000197555 -958.926549689058 -0.000000018632 -958.926549691743 -0.000000002684 -958.926549691856 -0.000000000114 -958.926549691825 0.000000000031 -958.926549692 8 9.540793107855e+02 -5.772115828150e+03 2.089363484054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778140 -18.778139 -14.037030 -14.036983 -9.945484 -9.945483 -9.941750 -9.941749 -9.936005 -9.936001 -9.932123 -9.932119 -9.898095 -9.898093 -9.896043 -9.896040 -9.892743 -9.892740 -9.892301 -9.892294 -9.889227 -9.889223 -0.952616 -0.952613 -0.925902 -0.798925 -0.762027 -0.749988 -0.694861 -0.689656 -0.676564 -0.669379 -0.662092 -0.645069 -0.624412 -0.610214 -0.574910 -0.567957 -0.544519 -0.540463 -0.533805 -0.502201 -0.486973 -0.469075 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22.651072 22.732952 22.745643 22.793131 22.802830 31.565629 31.575207 41.572732 41.573526 29.116671 29.116673 22.047857 22.047471 15.956979 15.956998 15.958422 15.958422 15.956440 15.956787 15.958614 15.959023 15.954666 15.954768 15.954413 15.954596 15.954321 15.954611 15.954365 15.955085 15.956453 15.956895 2.535104 2.535301 1.912576 1.734881 1.561513 1.606584 1.454870 1.602870 1.635546 1.602640 1.658622 1.621682 1.654505 1.616314 1.435170 1.585188 1.539638 1.481843 1.629281 1.422362 1.177863 1.446356 1.611260 1.378865 1.480738 1.329563 1.231854 1.299459 1.134241 1.142956 1.144028 1.156869 1.167502 1.178071 1.289780 1.269944 1.292227 1.265655 1.284942 1.503327 1.389936 1.226588 1.143562 1.164179 1.160425 1.170187 1.161095 1.418216 1.543809 1.459185 1.504363 2.048213 2.028676 1.597601 1.498726 1.332793 1.472954 1.758848 1.807782 1.341026 1.394481 1.700234 1.730395 1.817405 1.869070 2.221779 1.174510 1.212783 1.146535 1.161724 1.177305 1.162863 1.135073 1.366954 1.687611 1.429619 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2.969137 2.779758 2.787248 2.949678 2.643802 2.730684 2.720704 2.620078 2.640871 3.037419 2.697377 2.735233 2.600968 2.848321 2.692946 2.687177 2.798525 2.567215 2.796947 2.988000 2.763578 2.579694 2.860003 2.657851 2.697869 2.718502 2.760217 2.854812 2.828987 2.855679 2.807656 3.018626 3.155719 4.014782 4.296983 5.386718 5.366906 57.410157 57.408301 57.397298 57.391369 57.402619 57.406104 57.410247 57.407443 57.408150 57.408925 57.381359 57.390992 57.393765 57.382790 57.399021 57.399131 57.382407 57.383848 80.090055 80.046693 105.841295 105.841264 9.540793107854D+02 PT7736.100S 2018-02-13T14:04:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.263221 -0.263223 -0.197765 -0.197770 -0.341107 -0.341124 0.373700 0.373706 -0.692957 -0.692972 -0.373530 -0.373591 -0.279511 -0.279516 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13233 0.85937 0.94472 0.90264 1.00906 1.21345 1.20598 0.19447 0.40996 0.39794 1.13233 0.85937 0.94472 0.90264 1.00933 1.21321 1.20595 0.19471 0.40977 0.39790 1.15906 0.83119 0.80067 0.75113 0.94078 1.13106 1.00800 0.14661 0.29195 0.14033 1.15906 0.83119 0.80067 0.75115 0.94098 1.13079 1.00806 0.14681 0.29166 0.14036 1.17433 0.81426 0.73452 0.62529 0.95129 0.85922 0.82097 0.18175 0.08449 0.11750 1.17433 0.81426 0.73452 0.62530 0.95123 0.85925 0.82101 0.18163 0.08459 0.11751 1.17439 0.81408 0.76525 0.31307 0.85202 0.82780 0.89477 -0.08923 0.03786 -0.02549 1.17439 0.81408 0.76525 0.31308 0.85203 0.82775 0.89481 -0.08894 0.03766 -0.02557 1.17425 0.81431 0.72481 0.69680 0.91293 0.87344 0.92068 0.20976 0.14387 0.21491 1.17425 0.81431 0.72480 0.69680 0.91287 0.87350 0.92068 0.20963 0.14400 0.21491 1.17430 0.81407 0.74276 0.54814 0.88184 0.87116 0.88308 0.07926 0.20063 0.20200 1.17430 0.81407 0.74276 0.54814 0.88178 0.87122 0.88309 0.07945 0.20048 0.20194 1.17432 0.81411 0.74869 0.51985 0.91957 0.84327 0.86906 0.13931 0.13044 0.16355 1.17432 0.81411 0.74869 0.51986 0.91946 0.84336 0.86907 0.13944 0.13030 0.16358 1.17432 0.81409 0.74421 0.54120 0.91246 0.84975 0.87243 0.15843 0.15003 0.14757 1.17432 0.81409 0.74421 0.54121 0.91236 0.84982 0.87246 0.15860 0.14989 0.14755 1.17435 0.81407 0.74846 0.55762 0.88437 0.85996 0.88105 0.06011 0.19506 0.19135 1.17435 0.81407 0.74846 0.55761 0.88426 0.86005 0.88107 0.06027 0.19492 0.19129 1.17443 0.81407 0.77136 0.31508 0.82494 0.81469 0.90024 -0.05201 0.10097 0.02089 1.17443 0.81407 0.77136 0.31509 0.82500 0.81456 0.90029 -0.05181 0.10086 0.02080 1.17435 0.81432 0.74765 0.68409 0.77373 0.96780 0.89361 0.10635 0.21050 0.16487 1.17435 0.81432 0.74765 0.68409 0.77381 0.96779 0.89354 0.10637 0.21052 0.16482 0.51339 0.24656 0.51479 0.27399 0.51339 0.24656 0.51478 0.27399 0.51104 0.25329 0.51218 0.26833 0.50883 0.27677 0.51104 0.25327 0.51218 0.26834 0.50883 0.27678 0.51807 0.25292 0.51807 0.25291 0.51480 0.22995 0.51480 0.22995 0.51635 0.24941 0.51635 0.24941 0.51227 0.24284 0.51227 0.24284 0.51197 0.27185 0.51205 0.27285 0.51348 0.24522 0.51205 0.27285 0.51348 0.24522 0.51197 0.27185 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.269920 -0.269922 -0.200783 -0.200755 -0.363623 -0.363611 0.435487 0.435468 -0.685757 -0.685762 -0.397241 -0.397229 -0.322163 -0.322197 -0.364481 -0.364503 -0.366396 -0.366358 0.315336 0.315337 -0.537277 -0.537277 0.240052 0.211227 0.240050 0.211225 0.235671 0.219488 0.214403 0.235686 0.219481 0.214398 0.229012 0.229019 0.255251 0.255250 0.234239 0.234240 0.244886 0.244883 0.216183 0.215101 0.241299 0.215104 0.241299 0.216181 0.00000 -2.22036920e-04 -1.05331877e+00 1.27524611e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -2.6773 0.0000 2.6773 -108.3570 -131.3624 -128.2296 -0.0106 -17.2402 0.0111 14.2926 -8.7127 -5.5799 -0.0106 -17.2402 0.0111 0.2492 -4.2658 0.1166 -0.0137 64.3562 0.0684 0.0366 -6.7378 0.0582 -12.6569 -6819.4645 -2777.3007 -993.7176 0.7219 -426.3886 1.3270 -0.1045 -100.7484 -0.1600 -1795.9791 -1673.7782 -597.7423 0.1350 -73.3893 0.5146 0 -958.9265497 7.099E-9 7.264E-6 10.6262265,-6.4776844,-4.148542,-0.0078499,-12.8176981,0.0082549 C01 [X(C18H24N2O2)] -0.000222 -1.0533188 0.0000128 @ 0.000002448 -0.000002785 -0.000009486 -0.000002453 -0.000002510 0.000009587 -0.000019898 -0.000015253 0.000003691 0.000018879 -0.000016206 -0.000003382 0.000010694 0.000015194 0.000020664 -0.000009725 0.000015266 -0.000020450 0.000005543 -0.000004861 -0.000025423 -0.000005514 -0.000003602 0.000026086 -0.000002798 0.000011590 -0.000008861 0.000002721 0.000012617 0.000008603 0.000011517 0.000008079 0.000005698 -0.000011553 0.000007777 -0.000006226 0.000010077 0.000000888 -0.000004244 -0.000010326 0.000000646 0.000004069 -0.000004833 -0.000002481 -0.000004927 0.000004661 -0.000002583 0.000004718 -0.000003425 0.000004731 0.000005844 0.000003453 0.000004773 -0.000005783 0.000001082 -0.000004109 -0.000008237 -0.000001009 -0.000004114 0.000008304 -0.000004636 -0.000007375 -0.000009521 0.000004598 -0.000007343 0.000009420 -0.000004109 -0.000007768 -0.000000483 -0.000007329 0.000002457 -0.000004648 0.000004644 -0.000008062 0.000001101 0.000008397 0.000001947 0.000003721 0.000001237 -0.000005476 0.000001166 -0.000002558 -0.000004329 0.000006474 -0.000003755 0.000005067 -0.000000466 -0.000002094 -0.000004646 -0.000001115 0.000002632 -0.000004180 -0.000006370 0.000003721 0.000005021 0.000000456 -0.000004543 -0.000002239 -0.000003372 0.000004059 -0.000002962 0.000003169 0.000000567 0.000003042 0.000004211 -0.000000498 0.000003026 -0.000004071 -0.000000686 0.000001418 -0.000003705 0.000000731 0.000001447 0.000003700 -0.000000639 -0.000000761 -0.000003989 0.000000648 -0.000000696 0.000003999 -0.000003434 0.000002374 -0.000004527 -0.000001141 -0.000000166 -0.000003407 0.000001056 0.000002346 -0.000004004 0.000001203 -0.000000112 0.000003443 -0.000001025 0.000002422 0.000004022 0.000003414 0.000002490 0.000004550 276.2047999999998 AuxInfo=1/0/N:9,10,21,22,5,6,11,13,12,14,15,17,16,18,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OONNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000255256 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:9,10,21,22,5,6,11,13,12,14,15,17,16,18,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OONNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5474.inp" -scrdir="/scratch/" chk=000255256-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000019 0.041532 0.018145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.539368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1769.7465048178 268 624 268 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:9,10,21,22,5,6,11,13,12,14,15,17,16,18,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OONNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.893444 0.000000 5.686636 6.453653 0.000000 6.453647 5.686640 1.403611 0.000000 6.633678 6.945837 1.477967 2.473385 0.000000 6.945357 6.633636 2.473416 1.477976 3.417310 0.000000 4.267930 7.064318 1.419434 2.432059 2.543512 3.274576 0.000000 7.064207 4.267933 2.432052 1.419435 3.274849 2.543493 3.313940 0.000000 7.108537 8.385550 2.547467 3.452878 1.546995 3.848644 3.357262 4.536161 0.000000 8.385376 7.108173 3.453308 2.547450 3.849232 1.546995 4.536293 3.357111 3.954176 0.000000 3.777985 8.128649 2.479822 3.746245 2.965206 4.545381 1.422123 4.605161 3.461549 5.669244 0.000000 8.128007 3.777981 3.746246 2.479810 4.545840 2.965138 4.604934 1.422123 5.669183 3.461283 5.956138 0.000000 3.698182 6.951758 2.472479 2.825429 3.843769 3.409927 1.427770 3.477239 4.660727 4.904370 2.441670 4.517161 0.000000 6.952228 3.698189 2.825421 2.472493 3.410130 3.843773 3.477568 1.427769 4.904381 4.660581 4.517899 2.441668 3.761201 0.000000 2.507065 8.959058 3.774107 4.901671 4.378812 5.595537 2.470187 5.682728 4.784079 6.843419 1.414333 6.973660 2.821852 5.526692 0.000000 8.958480 2.507061 4.901670 3.774097 5.596054 4.378744 5.682577 2.470185 6.843462 4.783741 6.973843 1.414330 5.525945 2.821850 7.928221 0.000000 2.394047 7.901478 3.758694 4.228815 5.005732 4.708656 2.463469 4.804857 5.702062 6.213207 2.815366 5.784230 1.403575 4.919801 2.440728 6.682548 0.000000 7.901892 2.394054 4.228813 3.758705 4.708982 5.005721 4.805134 2.463470 6.213328 5.701828 5.785028 2.815365 4.919638 1.403577 6.683356 2.440727 5.943930 0.000000 1.411431 8.864832 4.279288 5.102721 5.234941 5.669703 2.859892 5.773532 5.766052 7.082814 2.451141 6.908900 2.450352 5.704931 1.413453 7.809686 1.416422 6.761503 0.000000 8.864743 1.411433 5.102721 4.279289 5.670162 5.234900 5.773597 2.859892 7.082930 5.765731 6.909428 2.451138 5.704441 2.450353 7.810126 1.413451 6.761060 1.416423 7.753191 0.000000 1.460883 10.989977 6.553668 7.506918 7.266712 8.051452 5.158827 8.170191 7.597107 9.414296 4.303105 9.331025 4.896993 7.950122 2.889376 10.167021 3.724143 8.911109 2.447944 9.984464 0.000000 10.989683 1.460884 7.506914 6.553654 8.051960 7.266640 8.170187 5.158819 9.414409 7.596648 9.331498 4.303089 7.949505 4.896993 10.167375 2.889363 8.910470 3.724146 9.984303 2.447942 12.163024 0.000000 7.569478 6.329569 2.082969 2.501097 1.104103 3.471811 3.380391 2.958380 2.185414 3.597900 3.991467 4.063622 4.521562 3.108387 5.394115 5.007688 5.787294 4.257973 6.163972 5.094005 8.267816 7.376312 0.000000 6.422680 7.069087 2.115984 3.279792 1.109251 4.399235 2.729109 3.836942 2.185993 4.939307 2.733943 5.191759 4.088581 3.554098 4.068563 6.078042 5.070568 4.745710 5.076285 5.899090 6.904911 8.299814 1.775085 0.000000 6.329237 7.569524 2.500964 2.082967 3.471335 1.104099 2.958036 3.380404 3.596813 2.185421 4.062835 3.991441 3.108556 4.521615 5.006968 5.394109 4.257990 5.787352 5.093625 6.164006 7.375813 8.267842 3.833855 4.414712 0.000000 7.067885 6.422809 3.279620 2.116042 4.399200 1.109260 3.836256 2.729199 4.938672 2.185990 5.190878 2.734014 3.553292 4.088680 6.076971 4.068655 4.744692 5.070685 5.897964 5.076402 8.298602 6.905043 4.415274 5.307670 1.775082 0.000000 6.406800 9.077011 2.829044 3.924225 2.205055 4.234189 3.165069 5.121641 1.104011 4.574391 2.932055 6.318495 4.443294 5.460931 4.093243 7.534672 5.272926 6.820428 5.141291 7.758088 6.784061 10.143918 3.111463 2.575488 3.709194 5.265232 0.000000 7.622004 8.509157 2.849662 3.351264 2.198656 3.339318 3.799140 4.527181 1.104166 3.138055 4.174951 5.456881 4.915146 5.188539 5.463982 6.715849 6.037698 6.488236 6.282013 7.167329 8.224600 9.402474 2.526478 3.108116 3.098394 4.441941 1.784784 0.000000 7.944108 8.858251 3.486529 4.368908 2.191033 4.824869 4.311613 5.294374 1.106275 4.717453 4.233704 6.401262 5.671217 5.513540 5.522117 7.480328 6.678703 6.725261 6.628952 7.627392 8.301387 9.910126 2.538405 2.498139 4.656256 5.925363 1.790191 1.788636 0.000000 9.076707 6.406256 3.924669 2.828993 4.235063 2.205046 5.121754 3.164832 4.574716 1.104009 6.318699 2.931678 5.460683 4.443035 7.534707 4.092752 6.820072 5.272545 7.757882 5.140804 10.143762 6.783407 3.710630 5.266276 3.111459 2.575502 5.341841 3.850568 5.213429 0.000000 8.509605 7.621579 3.351949 2.849660 3.340085 2.198668 4.527728 3.798988 3.138341 1.104167 5.457414 4.174681 5.188982 4.914995 6.716352 5.463612 6.488653 6.037437 7.167792 6.281649 9.403002 8.224054 3.099460 4.442718 2.526484 3.108123 3.850633 2.218287 3.779100 1.784772 0.000000 8.857809 7.943739 4.369253 3.486521 4.825334 2.191033 5.294353 4.311478 4.717317 1.106275 6.401065 4.233436 5.513435 5.671088 7.479993 5.521769 6.724980 6.678483 7.627028 6.628633 9.909705 8.300911 4.657288 5.925823 2.538439 2.498101 5.212855 3.778799 5.479467 1.790191 1.788642 0.000000 4.659035 8.497767 2.736830 4.130087 2.630896 4.961265 2.192776 5.004849 2.903260 5.851638 1.093869 6.396290 3.444906 4.845708 2.158061 7.408417 3.908868 6.110414 3.428596 7.294117 4.934834 9.739967 3.691529 2.189926 4.511498 5.764547 2.342857 3.808860 3.462278 6.483998 5.439386 6.629369 0.000000 8.496724 4.659023 4.130096 2.736814 4.961760 2.630800 5.004445 2.192778 5.851537 2.903028 6.396005 1.093866 4.844780 3.444904 7.407878 2.158052 6.109321 3.908865 7.293230 3.428588 9.739076 4.934806 4.512532 5.765354 3.691451 2.189924 6.483598 5.438869 6.629564 2.342580 3.808645 3.462010 6.854127 0.000000 4.557329 6.329223 2.701071 2.470184 4.174402 2.897582 2.184379 2.922757 5.069520 4.435702 3.435621 3.707694 1.093608 3.466030 3.915244 4.715516 2.163552 4.520864 3.436858 5.067531 5.853630 7.192507 4.630776 4.593338 2.848071 2.754167 5.033435 5.139894 6.103351 4.878771 4.934677 4.998824 4.357470 3.953079 0.000000 6.330233 4.557344 2.470150 2.701082 2.897515 4.174424 2.923389 2.184370 4.435684 5.069451 3.708785 3.435615 3.466467 1.093607 4.716709 3.915241 4.521549 2.163560 5.068536 3.436863 7.193625 5.853640 2.847318 2.754681 4.630838 4.593417 4.879167 4.934287 4.998786 5.033266 5.139841 6.103300 3.954248 4.357463 3.502916 0.000000 2.800781 9.838911 4.641687 5.864980 4.995543 6.564770 3.448756 6.654233 5.232770 7.729448 2.163815 7.982982 3.916187 6.407550 1.094589 8.918601 3.443343 7.533773 2.190522 8.728511 2.591218 11.095522 6.040590 4.535449 5.934608 7.109804 4.435819 6.008054 5.816844 8.442643 7.496560 8.363317 2.455100 8.438180 5.009602 5.510947 0.000000 9.838034 2.800773 5.864981 4.641672 6.565344 4.995458 6.653980 3.448753 7.729502 5.232398 7.983033 2.163811 6.406645 3.916184 8.918409 1.094589 7.532723 3.443341 8.727826 2.190520 11.094882 2.591198 5.935495 7.110920 6.040565 4.535521 8.442536 7.496059 8.363711 4.435302 6.007644 5.816439 8.438623 2.455087 5.509628 5.009598 9.930525 0.000000 2.571795 8.089116 4.646182 4.876019 5.978230 5.214174 3.458344 5.312229 6.697966 6.751924 3.909784 6.092205 2.176273 5.481583 3.425667 6.896221 1.094513 6.358402 2.165745 7.024064 4.027980 8.992619 6.686222 6.093141 4.813665 5.022720 6.293812 6.946265 7.703529 7.318837 7.166194 7.167480 5.003146 6.356048 2.501960 5.232830 4.342316 7.648833 0.000000 8.089914 2.571808 4.876014 4.646196 5.214429 5.978228 5.312647 3.458343 6.752100 6.697743 6.093250 3.909782 5.481605 2.176273 6.897371 3.425666 6.358671 1.094512 7.024845 2.165747 8.993676 4.027994 4.813391 5.023705 6.686295 6.093260 7.319364 7.165826 7.167781 6.293438 6.946014 7.703321 6.357392 5.003141 5.232297 2.501971 7.650281 4.342315 6.787178 0.000000 2.133156 10.738048 6.545567 7.586758 7.119299 8.311235 5.204576 8.145882 7.549900 9.647412 4.222668 9.371763 5.122664 7.743325 2.871420 10.125284 4.088247 8.635043 2.768765 9.799165 1.108574 11.984517 8.091192 6.600643 7.724297 8.626618 6.793901 8.294421 8.156918 10.309417 9.578330 10.246510 4.721774 9.888332 6.116384 6.897614 2.380964 11.100850 4.519579 8.594555 0.000000 2.133107 11.534982 6.549228 7.577560 7.148191 8.009360 5.208342 8.402943 7.252173 9.279558 4.224133 9.597941 5.127290 8.292081 2.875051 10.545585 4.093454 9.366194 2.772958 10.448805 1.108663 12.707612 8.205301 6.834537 7.228138 8.349434 6.337540 7.855785 7.920018 10.089476 9.177606 9.721250 4.720257 9.933941 6.127989 7.513891 2.382418 11.479247 4.527999 9.513403 1.808291 0.000000 2.048021 11.713803 7.554988 8.433578 8.331288 8.927341 6.144335 9.052841 8.670944 10.326345 5.372840 10.151407 5.727439 8.835654 3.964255 10.943753 4.442036 9.730963 3.330974 10.758570 1.100316 12.851443 9.319442 7.983348 8.245867 9.086526 7.849907 9.265867 9.391556 11.056770 10.371264 10.774695 6.032914 10.541766 6.605286 8.122138 3.684563 11.835944 4.507579 9.792494 1.804791 1.804765 0.000000 11.534584 2.133102 7.577499 6.549062 8.009872 7.147950 8.402855 5.208211 9.279601 7.251532 9.598337 4.224029 8.291359 5.127174 10.545849 2.874985 9.365449 4.093369 10.448541 2.772895 12.707525 1.108663 7.228715 8.350691 8.205123 6.834528 10.089516 9.176956 9.721647 6.336734 7.855027 7.919351 9.934774 4.720162 7.512666 6.127874 11.479801 2.382412 9.512241 4.527934 12.551585 13.175441 13.447764 0.000000 11.713687 2.048022 8.433579 7.554981 8.927834 8.331225 9.052908 6.144331 10.326482 8.670468 10.152003 5.372826 8.835122 5.727446 10.944272 3.964243 9.730446 4.442045 10.758566 3.330974 12.851644 1.100316 8.246266 9.087759 9.319487 7.983497 11.057006 10.370738 10.775133 7.849227 9.265291 9.391064 10.542787 6.032886 8.121087 6.605305 11.836781 3.684542 9.791555 4.507600 12.614974 13.448051 13.511393 1.804769 0.000000 10.737489 2.133164 7.586795 6.545687 8.311757 7.119368 8.145816 5.204678 9.647523 7.549579 9.372072 4.222728 7.742647 5.122769 10.125414 2.871453 8.634255 4.088332 9.798788 2.768820 11.984208 1.108575 7.724905 8.627743 8.091389 6.600896 10.309505 9.577870 10.246914 6.793361 8.294037 8.156580 9.889034 4.721797 6.896504 6.116502 11.101215 2.380924 8.593336 4.519663 11.891547 12.551353 12.614447 1.808291 1.804789 0.000000 C18H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:9,10,21,22,5,6,11,13,12,14,15,17,16,18,7,8,19,20,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46OONNCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s1s15s17;s2s16s18;s1;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3974586 0.1416181 0.1195970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82344 LenC2= 13886 LenP2D= 43190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.72D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.560128253607 -958.676077949240 -0.115949695634 -958.884071703444 -0.207993754204 -958.878465628294 0.005606075150 -958.923536557766 -0.045070929472 -958.925970270132 -0.002433712366 -958.926073198534 -0.000102928402 -958.926099616593 -0.000026418059 -958.926560195338 -0.000460578745 -958.926564542917 -0.000004347579 -958.926562934620 0.000001608297 -958.926565016853 -0.000002082233 -958.926565036062 -0.000000019209 -958.926565036397 -0.000000000335 -958.926565036496 -0.000000000100 -958.926565036517 -0.000000000020 -958.926565037 16 9.540792193045e+02 -5.772115758276e+03 2.089363469117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.12D+02 1.16D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.50D+02 2.11D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.60D-01 6.70D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.53D-04 1.56D-03. 75 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.03D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.19D-12 9.79D-08. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.84D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.935 -0.010 208.123 14.531 -0.007 177.342 480.671 -0.033 359.322 43.023 -0.028 356.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6761S 2018-02-13T14:32:31.000+01:00 -18.77814 -18.77814 -14.03704 -14.03699 -9.94549 -9.94548 -9.94175 -9.94175 -9.93600 -9.93600 -9.93212 -9.93212 -9.89810 -9.89809 -9.89604 -9.89604 -9.89274 -9.89274 -9.89230 -9.89229 -9.88923 -9.88922 -0.95262 -0.95261 -0.92590 -0.79893 -0.76203 -0.74999 -0.69486 -0.68966 -0.67656 -0.66938 -0.66209 -0.64507 -0.62441 -0.61021 -0.57491 -0.56796 -0.54452 -0.54046 -0.53381 -0.50220 -0.48697 -0.46908 -0.46334 -0.44790 -0.44095 -0.41954 -0.40698 -0.40390 -0.40369 -0.40170 -0.40163 -0.38532 -0.38523 -0.37481 -0.36963 -0.36866 -0.36141 -0.35953 -0.35542 -0.34772 -0.34660 -0.33474 -0.32887 -0.32743 -0.32405 -0.30953 -0.30940 -0.30442 -0.30071 -0.28226 -0.27809 -0.26867 -0.26832 -0.22376 -0.21872 -0.21593 -0.21351 -0.15651 -0.14740 -0.03211 -0.02602 -0.00391 -0.00104 0.05322 0.05406 0.06618 0.07324 0.08770 0.08860 0.09503 0.09935 0.10083 0.10893 0.11348 0.11495 0.12314 0.12754 0.13060 0.13450 0.13719 0.14978 0.15504 0.15772 0.16199 0.16610 0.16909 0.17144 0.17560 0.17570 0.17938 0.18162 0.18562 0.18827 0.19669 0.20171 0.20196 0.20908 0.21433 0.21954 0.21961 0.23039 0.23892 0.23979 0.24465 0.24865 0.26570 0.26952 0.27373 0.28898 0.29310 0.29928 0.29953 0.30127 0.30370 0.30925 0.31541 0.31635 0.32511 0.32710 0.33335 0.33791 0.34400 0.34690 0.35695 0.36576 0.36613 0.37933 0.38145 0.39120 0.39263 0.39834 0.40417 0.40805 0.41635 0.42680 0.42757 0.42870 0.43506 0.43512 0.43981 0.44180 0.44455 0.44873 0.45825 0.46427 0.47721 0.48533 0.48919 0.51118 0.52537 0.52822 0.53416 0.56441 0.57121 0.57657 0.59076 0.60907 0.63262 0.63459 0.63943 0.65701 0.66341 0.66653 0.67207 0.68205 0.68610 0.73965 0.74847 0.76754 0.79647 0.79685 0.80068 0.81658 0.82157 0.86439 0.87181 0.88273 0.90537 0.91645 0.92551 0.93321 0.93742 0.94443 0.95212 0.97833 0.98590 0.99272 1.00716 1.01366 1.02205 1.04672 1.04957 1.05140 1.05290 1.05306 1.06411 1.07124 1.08132 1.09323 1.09974 1.10570 1.12718 1.12917 1.13444 1.13767 1.16585 1.19104 1.21244 1.22266 1.22822 1.24924 1.27946 1.32167 1.32909 1.34780 1.38069 1.40859 1.42400 1.50729 1.52092 1.57581 1.58318 1.80394 1.80920 22.28643 22.31177 22.51814 22.52121 22.52897 22.53862 22.55764 22.57606 22.58556 22.59831 22.63287 22.64121 22.65013 22.65107 22.73295 22.74564 22.79313 22.80283 31.56562 31.57520 41.57273 41.57353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.269910 -0.269911 -0.200814 -0.200788 -0.363582 -0.363571 0.435493 0.435475 -0.685758 -0.685761 -0.397200 -0.397187 -0.322183 -0.322217 -0.364487 -0.364508 -0.366396 -0.366359 0.315297 0.315296 -0.537292 -0.537293 0.240043 0.211224 0.240041 0.211222 0.235671 0.219483 0.214403 0.235686 0.219475 0.214397 0.229014 0.229021 0.255252 0.255251 0.234254 0.234255 0.244885 0.244883 0.216191 0.215110 0.241298 0.215113 0.241298 0.216189 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.269910 -0.269911 -0.200814 -0.200788 0.087685 0.087692 0.435493 0.435475 -0.016202 -0.016203 -0.168186 -0.168166 -0.066931 -0.066966 -0.130233 -0.130253 -0.121511 -0.121476 0.315297 0.315296 0.135307 0.135306 0.00000 -3.05765508e-04 1.05329247e+00 2.72812926e-04 3.04935010e+02 -9.59827437e-03 2.08122689e+02 1.45314959e+01 -6.78753384e-03 1.77341763e+02 -6.4940 -0.0004 0.0005 0.0007 8.8543 16.7064 22.3437 33.0962 47.5765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7972 32.5450 47.5383 56.8027 58.9897 75.4640 79.7698 107.5191 132.3666 135.9947 136.8747 163.1532 181.2720 193.9889 208.4915 218.1679 235.0521 249.4521 250.7339 307.6606 321.0261 332.9375 348.4776 353.5486 364.4060 412.3979 417.8111 418.6813 467.3277 468.0653 514.1455 516.8390 526.3601 539.2267 562.7533 612.9886 631.6775 632.7287 698.1175 710.4749 712.2717 757.4917 782.4276 783.8567 788.6220 790.4293 820.1734 822.3480 825.0294 903.6970 903.8667 912.1806 918.9807 949.5293 950.8052 985.7331 986.8837 994.3910 1000.2335 1007.7763 1068.0057 1077.2587 1096.0150 1114.5721 1114.5755 1119.4972 1122.6984 1132.8823 1145.8834 1158.1673 1159.2167 1185.0411 1185.1568 1224.2960 1224.4072 1227.3389 1268.9018 1271.9698 1306.1501 1307.1764 1328.3858 1350.3335 1358.5054 1365.7344 1376.3472 1379.4676 1380.2831 1387.7663 1430.1113 1432.2787 1437.2090 1437.6363 1464.0725 1464.7353 1465.1344 1465.1443 1470.7222 1470.9340 1475.3886 1476.1731 1485.9861 1486.5869 1501.0213 1506.3017 1578.8186 1579.1873 1632.2844 1634.6775 2948.4558 2948.6214 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